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Quarto GHA Workflow Runner committed Jul 10, 2024
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2 changes: 1 addition & 1 deletion .nojekyll
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54 changes: 31 additions & 23 deletions index.html
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<link href="index_files/libs/quarto-html/quarto-html.min.css" rel="stylesheet" data-mode="light">
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<meta name="generator" content="quarto-1.5.54">

<meta name="author" content="Alex Spears">
<title>Running nonadiabatic MD in Julia</title>
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<li>SDEs: random noise values</li>
</ul></li>
</ul>
</div>
</div>
</div></div>
<aside class="notes">
<p>ODEProblem then passed on to <code>solve</code> function.</p>
<p>Takes an integrator (describes how to numerically integrate)</p>
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<span id="cb5-2"><a href=""></a>model<span class="op">=</span><span class="fu">AdiabaticASEModel</span>(ase_structure)</span>
<span id="cb5-3"><a href=""></a>NQCModels.<span class="fu">potential</span>(model, R)</span>
<span id="cb5-4"><a href=""></a>NQCModels.<span class="fu">derivative!</span>(model, D, R)</span></code><button title="Copy to Clipboard" class="code-copy-button"><i class="bi"></i></button></pre></div>
</div>
</div>
</div></div>
<aside class="notes">
<p>NQCModels contains PESs and how to evaluate them. - Interface to ase for use with ML models. - <code>Model</code> type has energy and derivative - Dynamics coupling have friction methods</p>
<style type="text/css">
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<p><a href="https://github.com/NQCD">GitHub Organisation</a></p>
<p><a href="https://github.com/NQCD/NQCDynamics.jl/issues">Issues and Suggestions</a></p>
<p><a href="https://nqcd.github.io/NQCDynamics.jl/stable/">NQCD Documentation</a></p>
</div>
</div>
</div></div>
</section>

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